dipotassium 8-amino-2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-7,11-disulfonate

• ChemBase ID: 158724
• Molecular Formular: C12H5K2NO9S2
• Molecular Mass: 449.496
• Monoisotopic Mass: 448.86798611
• SMILES: c1c(cc2c3c1c(c(cc3C(=O)OC2=O)S(=O)(=O)[O-])N)S(=O)(=O)[O-].[K+].[K+]
• Canonical SMILES: O=C1OC(=O)c2c3c1cc(cc3c(c(c2)S(=O)(=O)[O-])N)S(=O)(=O)[O-].[K+].[K+]
• InChI: InChI=1S/C12H7NO9S2.2K/c13-10-5-1-4(23(16,17)18)2-6-9(5)7(12(15)22-11(6)14)3-8(10)24(19,20)21;;/h1-3H,13H2,(H,16,17,18)(H,19,20,21);;/q;2*+1/p-2
• InChIKey: MIOVHACHHDENNE-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dipotassium 8-amino-2,4-dioxo-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-7,11-disulfonate
• IUPAC Traditional name: dipotassium 8-amino-2,4-dioxo-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-7,11-disulfonate
• Synonyms: Lucifer Yellow anhydride dipotassium salt; 4-Amino-3,6-disulfo-1,8-naphthalic anhydride dipotassium salt

Database IDs

• CAS Number: 79539-35-8
• MDL Number: MFCD00012400
• PubChem SID: 24858561; 162252860
• PubChem CID: 12868665

CALCULATED PROPERTIES

• Acid pKa: -2.9990158
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): -4.8078494
• LogD (pH = 7.4): -4.80785
• Log P: -4.3944087
• Molar Refractivity: 77.5172 cm^3
• Polarizability: 32.008076 Å^3
• Polar Surface Area: 183.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C12H5K2NO9S2

DETAILS

Sigma Aldrich - 307122

Packaging
100 mg in glass bottle